[QE-users] Defining C diamond structure cp.x

[Michal Husak]

Hi

As i had mentioned we intensively work on a graphical user interface 
for QE targeted
primary on crystallographic data processing (CIF input)

This is in put for pw.x (not cp.x). I hope this is not a problem ...

Functional Diamond input file for QE generated by our code 
CheckCif-DFT follows  ...
As you see:

No ibraw experiments necessary, QE automatically chose correct ibraw from the
space_group = 227
line ...

Only 1 atom position required:
ATOMIC_POSITIONS crystal_sg
C 0 0 0

This is I belive the  diamond description with should be preferred, 
because it reflects you need to operate
only with 1 atom (everything else is space-group generated) ...

Please keep in mind QE will internally transform the F cell to P cell 
(to speed up the calcluation)
and it doe snot transform the results back to the F cell ...
So e.g. lattice energy will be 4x less (P cell) thna in F cell ...

The input performs vc-relax lattice optimziation, please modifiy the 
pseudo_dit and outdit to amke it working ...


###############################
## Generated by CheckCif-DFT ##
###############################

&CONTROL
   pseudo_dir = 'M:/MyProject/C#2017/Fnukal/bakalarka - 
25.2.2022/CheckCif-DFT/CheckCif-DFT/bin/Debug/qe/pseudo/'
   outdir = 'M:/MyProject/C#2017/Fnukal/bakalarka - 
25.2.2022/Examples/DIAMOND_AMS_DATA/out/'
   prefix = 'aiida'
   calculation = 'vc-relax'
   etot_conv_thr =   1.0000000000d-03
   forc_conv_thr =   1.0000000000d-02
   tprnfor = .true.
   tstress = .true.
   disk_io = 'none'
/
&SYSTEM
   space_group = 227
   A = 3.56679
   B = 3.56679
   C = 3.56679
   cosBC = 0
   cosAC = 0
   cosAB = 0
   nat = 1
   ntyp = 1
   ecutrho =   5.50000000d+02
   ecutwfc =   5.50000000d+01
   occupations = 'fixed'
   vdw_corr = 'Grimme-D3'
/
&ELECTRONS
   conv_thr = 1.00000000d-07
/
&IONS
     ion_dynamics = 'bfgs'
/
&CELL
     cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
C 12.0106 C.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS crystal_sg
C 0 0 0

K_POINTS automatic
2 2 2 0 0 0